Mercurial > repos > recetox > msmetaenhancer

view test-data/sample.msp @ 12:a6af1e124e06 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msmetaenhancer commit 4b8a43b863ff8a0ff1d5a08e516068853adf358d
author recetox
date Tue, 16 Apr 2024 11:29:50 +0000
parents ce612a11b455
children
line wrap: on
line source

NAME: Hydrogen
FORMULA: H2
MW: 2
CASNO: 1333740
ID: 1
COMMENT: NIST MS# 245692, Seq# M1
NUM PEAKS: 2
1.0	20.98
2.0	999.0

NAME: Deuterium
FORMULA: D2
MW: 4
CASNO: 7782390
ID: 2
COMMENT: NIST MS# 61316, Seq# M2
NUM PEAKS: 2
2.0	14.99
4.0	999.0

NAME: Methane
FORMULA: CH4
MW: 16
CASNO: 74828
ID: 3
COMMENT: Any=100 ; NIST MS# 61313, Seq# M64
NUM PEAKS: 6
12.0	37.97
13.0	105.9
14.0	203.82
15.0	886.2
16.0	999.0
17.0	15.99

NAME: Methane
FORMULA: CH4
MW: 16
CASNO: 74828
ID: 4
COMMENT: Any=100 ; NIST MS# 18807, Seq# R26
NUM PEAKS: 6
12.0	25.98
13.0	85.92
14.0	170.85
15.0	855.23
16.0	999.0
17.0	10.99

NAME: Methane
FORMULA: CH4
MW: 16
CASNO: 74828
ID: 5
COMMENT: Any=100 ; NIST MS# 18809, Seq# R27
NUM PEAKS: 6
12.0	7.99
13.0	28.97
14.0	74.93
15.0	753.32
16.0	999.0
17.0	11.99

NAME: Methane
FORMULA: CH4
MW: 16
CASNO: 74828
ID: 6
COMMENT: Any=100 ; NIST MS# 423924, Seq# R28
NUM PEAKS: 6
12.0	25.98
13.0	74.93
14.0	152.86
15.0	829.25
16.0	999.0
17.0	10.99